EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	04KBO9R771
EPA CompTox	DTXSID6029206

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

04KBO9R771

EPA CompTox

DTXSID6029206


InChI Key	QSQLTHHMFHEFIY-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChI	InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3

InChI Key

QSQLTHHMFHEFIY-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)OC

InChI

InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3

Property Name	Value
Molecular Formula	C23H46O2
Molecular Weight	354.35
AlogP	7.98
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	26.3
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C23H46O2

Molecular Weight

354.35

AlogP

7.98

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

26.3

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	929-77-1
NORMAN SUSDAT
FDA SRS	04KBO9R771
PubChem	13584
ChemSpider	12995.0

Resources

Reference

CAS NUMBER

929-77-1

NORMAN SUSDAT

FDA SRS

04KBO9R771

PubChem

13584

ChemSpider

12995.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

METHYL BEHENATE

Structure

Physicochemical Descriptors

Cross References